1-(1-{[(propan-2-yl)carbamoyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 823885
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H35N5O2/c1-17(2)25-21(28)16-26-12-8-20(9-13-26)27-11-5-6-18(15-27)22(29)24-14-19-7-3-4-10-23-19/h3-4,7,10,17-18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: ZVIJJXDKNJGUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[(propan-2-yl)carbamoyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(isopropylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[2-(isopropylamino)-2-oxoethyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8819811
• LogD (pH = 7.4): -2.548742
• Log P: 0.11909947
• Molar Refractivity: 114.2904 cm^3
• Polarizability: 44.7466 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -1.47
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7